5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione

C17H9Cl2F2N5O3 — CID 55989826

IUPAC5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H9Cl2F2N5O3/c18-12-5-10-11(6-13(12)19)16(28)25(15(10)27)7-14-22-23-24-26(14)8-1-3-9(4-2-8)29-17(20)21/h1-6,17H,7H2
InChIKeyKATVXMAHDUVUPA-UHFFFAOYSA-N
MW440.19 g/mol
LogP3.37
Rot. Bonds5

About 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione

5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 55989826) has the molecular formula C17H9Cl2F2N5O3 and a molecular weight of 440.19 g/mol. Its IUPAC name is 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID55989826
Molecular FormulaC17H9Cl2F2N5O3
Molecular Weight440.19 g/mol
Exact Mass439.01
IUPAC Name5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H9Cl2F2N5O3/c18-12-5-10-11(6-13(12)19)16(28)25(15(10)27)7-14-22-23-24-26(14)8-1-3-9(4-2-8)29-17(20)21/h1-6,17H,7H2
InChIKeyKATVXMAHDUVUPA-UHFFFAOYSA-N
XLogP3.37
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
CID 55988029
(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119910715
1-[4-(difluoromethoxy)phenyl]-5-[(3-iodophenoxy)methyl]tetrazole
CID 55988919
1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
CID 60558770
1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870103
2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 60558511
(5R)-5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(1-propyltetrazol-5-yl)methyl]imidazolidine-2,4-dione
CID 8571381
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
CID 60558977
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 52727162
1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 55988803
2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 134119934
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 47551325

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione (CID 55989826) is 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1nnnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is KATVXMAHDUVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F2N5O3/c18-12-5-10-11(6-13(12)19)16(28)25(15(10)27)7-14-22-23-24-26(14)8-1-3-9(4-2-8)29-17(20)21/h1-6,17H,7H2.
What are the key properties of 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione?
5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 440.19 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 55989826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).